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Overcoming Dissipation in the Calculation of Standard Binding Free Energies by Ligand Extraction
This paper addresses calculations of the standard free energy of binding from molecular simulations in which a bound ligand is extracted from its binding site by steered molecular dynamics (MD) simulations or equilibrium umbrella sampling. Host-guest systems are used as test beds to examine the requ...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3932244/ https://ncbi.nlm.nih.gov/pubmed/24038118 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23398 |
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